(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(2,4-dimethoxyphenyl)-4-methylhex-4-enamide

• ChemBase ID: 224990
• Molecular Formular: C26H31NO7
• Molecular Mass: 469.52684
• Monoisotopic Mass: 469.21005234
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1c(cc(cc1)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C26H31NO7/c1-15(8-12-22(28)27-20-11-9-17(30-3)13-21(20)31-4)7-10-18-24(32-5)16(2)19-14-34-26(29)23(19)25(18)33-6/h7,9,11,13H,8,10,12,14H2,1-6H3,(H,27,28)/b15-7+
• InChIKey: TZMQNXKDFNEPSC-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(2,4-dimethoxyphenyl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,4-dimethoxyphenyl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280900
• PubChem CID: 52905545

CALCULATED PROPERTIES

• Acid pKa: 12.796479
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.142451
• LogD (pH = 7.4): 4.1424494
• Log P: 4.142451
• Molar Refractivity: 130.9194 cm^3
• Polarizability: 49.315685 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds